============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 2 1.000 132.816 25.223 -64.439 -99.200 -91.000 PHE 3 1.000 130.512 33.534 -63.200 -99.200 -91.000 HIS 14 0.900 129.923 22.529 -26.613 -99.200 -91.000 PHE 17 1.000 133.855 20.180 -31.203 -99.200 -91.000 PHE 18 1.000 135.439 28.250 -27.511 -99.200 -91.000 TYR 25 0.840 135.207 20.802 -35.669 -99.200 -91.000 PHE 42 1.000 126.049 33.546 -52.894 -99.200 -91.000 TYR 44 0.840 125.242 22.760 -58.865 -99.200 -91.000 TYR 51 0.840 142.839 23.756 -45.496 -99.200 -91.000 PHE 70 1.000 135.690 31.509 -33.909 -99.200 -91.000 TYR 74 0.840 133.761 30.469 -48.462 -99.200 -91.000 PHE 79 1.000 128.215 25.108 -63.700 -99.200 -91.000 PHE 82 1.000 124.512 33.258 -65.391 -99.200 -91.000 HIS 97 0.900 107.583 12.039 -72.667 -99.200 -91.000 PHE 99 1.000 119.305 15.183 -76.461 -99.200 -91.000 PHE 109 1.000 114.219 16.455 -70.853 -99.200 -91.000 HIS 113 0.900 107.315 17.274 -80.080 -99.200 -91.000 PHE 121 1.000 112.367 7.633 -78.338 -99.200 -91.000 TYR 130 0.840 115.404 11.354 -79.073 -99.200 -91.000 HIS 158 0.900 117.366 19.207 -61.750 -99.200 -91.000 TYR 167 0.840 127.231 28.268 -86.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y77G1 MET 1 HA -0.06 -0.04 0.14 -0.75 4.52 3.80 1y77G1 MET 1 HB2 0.11 -0.01 0.01 -0.04 2.15 2.22 1y77G1 MET 1 HB3 0.25 -0.05 -0.00 -0.04 2.03 2.19 1y77G1 MET 1 HG2 0.33 -0.01 -0.11 -0.04 2.63 2.80 1y77G1 MET 1 HG3 0.36 -0.02 -0.14 -0.04 2.56 2.72 1y77G1 MET 1 HE3 0.38 -0.11 -0.42 -0.04 2.10 1.91 1y77G1 PHE 2 H 0.29 0.07 0.11 -0.55 8.34 8.25 1y77G1 PHE 2 HA 0.30 0.01 0.73 -0.75 4.62 4.90 1y77G1 PHE 2 HB2 -0.05 -0.06 0.12 -0.04 3.15 3.13 1y77G1 PHE 2 HB3 0.04 0.08 0.06 -0.04 3.06 3.19 1y77G1 PHE 2 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.18 1y77G1 PHE 2 HE2 -0.29 -0.01 -0.03 -0.04 7.38 7.00 1y77G1 PHE 2 HZ -0.46 -0.04 0.00 -0.04 7.32 6.78 1y77G1 PHE 3 H 0.39 1.05 0.41 -0.55 8.34 9.64 1y77G1 PHE 3 HA 0.13 0.27 1.04 -0.75 4.62 5.30 1y77G1 PHE 3 HB2 0.09 -0.07 -0.06 -0.04 3.15 3.07 1y77G1 PHE 3 HB3 0.08 -0.11 0.01 -0.04 3.06 2.99 1y77G1 PHE 3 HD2 0.11 -0.11 -0.07 -0.04 7.28 7.17 1y77G1 PHE 3 HE2 0.19 -0.02 -0.03 -0.04 7.38 7.48 1y77G1 PHE 3 HZ 0.04 -0.05 -0.06 -0.04 7.32 7.22 1y77G1 ILE 4 H 0.26 0.24 0.03 -0.55 8.25 8.23 1y77G1 ILE 4 HA 0.11 0.34 0.95 -0.75 4.18 4.82 1y77G1 ILE 4 HB 0.09 -0.02 0.15 -0.04 1.89 2.07 1y77G1 ILE 4 HG12 0.08 -0.02 -0.08 -0.04 1.49 1.43 1y77G1 ILE 4 HG13 0.11 0.03 -0.50 -0.04 1.21 0.80 1y77G1 ILE 4 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 1y77G1 ILE 4 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 1y77G1 LYS 5 H 0.08 0.25 0.13 -0.55 8.42 8.32 1y77G1 LYS 5 HA 0.05 0.13 0.77 -0.75 4.32 4.52 1y77G1 LYS 5 HB2 0.06 -0.01 -0.02 -0.04 1.87 1.86 1y77G1 LYS 5 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.80 1y77G1 LYS 5 HG2 0.08 0.03 -0.07 -0.04 1.46 1.47 1y77G1 LYS 5 HG3 0.10 0.07 -0.21 -0.04 1.46 1.37 1y77G1 LYS 5 HD2 0.03 -0.06 0.13 -0.04 1.69 1.75 1y77G1 LYS 5 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 1y77G1 LYS 5 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1y77G1 LYS 5 HE3 0.05 0.09 0.02 -0.04 2.99 3.12 1y77G1 ASP 6 H 0.02 0.17 0.16 -0.55 8.40 8.20 1y77G1 ASP 6 HA -0.07 0.09 0.86 -0.75 4.63 4.76 1y77G1 ASP 6 HB2 0.02 -0.05 0.23 -0.04 2.71 2.87 1y77G1 ASP 6 HB3 0.01 0.09 0.06 -0.04 2.70 2.82 1y77G1 LEU 7 H -0.28 0.17 0.09 -0.55 8.37 7.80 1y77G1 LEU 7 HA 0.03 0.21 0.86 -0.75 4.35 4.69 1y77G1 LEU 7 HB2 -0.55 -0.03 -0.17 -0.04 1.64 0.84 1y77G1 LEU 7 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.64 1y77G1 LEU 7 HG -0.28 0.06 -0.26 -0.04 1.64 1.12 1y77G1 LEU 7 HD13 -0.21 -0.00 -0.18 -0.04 0.93 0.49 1y77G1 LEU 7 HD23 0.09 0.03 -0.34 -0.04 0.89 0.62 1y77G1 SER 8 H 0.17 0.31 0.18 -0.55 8.46 8.57 1y77G1 SER 8 HA 0.22 0.20 0.75 -0.75 4.49 4.91 1y77G1 SER 8 HB2 0.06 0.03 -0.16 -0.04 3.95 3.83 1y77G1 SER 8 HB3 0.09 0.07 -0.13 -0.04 3.93 3.93 1y77G1 LEU 9 H -0.05 0.63 0.24 -0.55 8.37 8.64 1y77G1 LEU 9 HA -0.04 0.15 0.81 -0.75 4.35 4.51 1y77G1 LEU 9 HB2 -0.17 0.05 -0.15 -0.04 1.64 1.34 1y77G1 LEU 9 HB3 -0.26 -0.00 -0.03 -0.04 1.64 1.30 1y77G1 LEU 9 HG -0.08 -0.02 -0.30 -0.04 1.64 1.20 1y77G1 LEU 9 HD13 -0.06 -0.02 0.12 -0.04 0.93 0.93 1y77G1 LEU 9 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.64 1y77G1 ASN 10 H -0.03 0.22 0.14 -0.55 8.53 8.31 1y77G1 ASN 10 HA 0.01 0.35 1.12 -0.75 4.76 5.49 1y77G1 ASN 10 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.90 1y77G1 ASN 10 HB3 0.00 -0.00 -0.11 -0.04 2.79 2.64 1y77G1 ASN 10 HD21 0.00 0.01 -0.12 -0.04 7.03 6.88 1y77G1 ASN 10 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.60 1y77G1 ILE 11 H 0.07 0.52 0.25 -0.55 8.25 8.54 1y77G1 ILE 11 HA 0.04 0.20 1.01 -0.75 4.18 4.67 1y77G1 ILE 11 HB 0.12 -0.06 0.02 -0.04 1.89 1.93 1y77G1 ILE 11 HG12 -0.02 0.09 -0.28 -0.04 1.49 1.25 1y77G1 ILE 11 HG13 -0.00 -0.04 -0.18 -0.04 1.21 0.94 1y77G1 ILE 11 HG23 0.09 0.03 -0.12 -0.04 0.93 0.89 1y77G1 ILE 11 HD13 -0.05 -0.00 -0.17 -0.04 0.88 0.62 1y77G1 THR 12 H 0.06 0.20 0.13 -0.55 8.28 8.13 1y77G1 THR 12 HA 0.05 0.30 0.84 -0.75 4.39 4.82 1y77G1 THR 12 HB 0.04 -0.02 0.14 -0.04 4.32 4.43 1y77G1 THR 12 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.01 1y77G1 LEU 13 H 0.11 0.77 0.30 -0.55 8.37 9.01 1y77G1 LEU 13 HA 0.11 0.12 0.87 -0.75 4.35 4.69 1y77G1 LEU 13 HB2 0.28 0.03 -0.04 -0.04 1.64 1.87 1y77G1 LEU 13 HB3 0.13 -0.04 -0.00 -0.04 1.64 1.69 1y77G1 LEU 13 HG 0.20 -0.00 -0.09 -0.04 1.64 1.71 1y77G1 LEU 13 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 1y77G1 LEU 13 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 1y77G1 HIS 14 H -0.06 0.15 0.13 -0.55 8.41 8.08 1y77G1 HIS 14 HA -0.05 0.06 0.46 -0.75 4.63 4.35 1y77G1 HIS 14 HB2 -0.23 0.09 0.12 -0.04 3.26 3.20 1y77G1 HIS 14 HB3 -0.63 -0.03 0.11 -0.04 3.20 2.60 1y77G1 HIS 14 HD2 -0.10 -0.02 0.12 -0.04 6.97 6.92 1y77G1 HIS 14 HE1 -0.10 0.07 0.02 -0.04 7.75 7.71 1y77G1 PRO 15 HA -0.82 0.16 0.31 -0.51 4.44 3.58 1y77G1 PRO 15 HB2 -0.58 -0.01 0.02 -0.04 2.28 1.68 1y77G1 PRO 15 HB3 -0.72 0.11 0.03 -0.04 2.02 1.40 1y77G1 PRO 15 HG2 -0.34 -0.04 0.05 -0.04 2.03 1.66 1y77G1 PRO 15 HG3 -0.53 0.26 -0.26 -0.04 2.03 1.46 1y77G1 PRO 15 HD2 -0.73 0.08 0.18 -0.04 3.68 3.17 1y77G1 PRO 15 HD3 -0.06 0.07 0.09 -0.04 3.65 3.71 1y77G1 SER 16 H -1.12 0.05 -0.32 -0.55 8.46 6.52 1y77G1 SER 16 HA -0.09 0.06 0.30 -0.75 4.49 4.01 1y77G1 SER 16 HB2 0.11 -0.01 0.07 -0.04 3.95 4.08 1y77G1 SER 16 HB3 -0.44 -0.07 0.02 -0.04 3.93 3.41 1y77G1 PHE 17 H -0.32 0.15 -0.27 -0.55 8.34 7.34 1y77G1 PHE 17 HA -0.03 0.08 0.44 -0.75 4.62 4.37 1y77G1 PHE 17 HB2 -0.16 0.05 0.02 -0.04 3.15 3.02 1y77G1 PHE 17 HB3 -0.25 -0.02 0.18 -0.04 3.06 2.93 1y77G1 PHE 17 HD2 -0.46 0.00 -0.13 -0.04 7.28 6.65 1y77G1 PHE 17 HE2 -0.15 0.03 -0.01 -0.04 7.38 7.21 1y77G1 PHE 17 HZ -0.05 0.03 0.00 -0.04 7.32 7.26 1y77G1 PHE 18 H 0.35 0.93 -0.52 -0.55 8.34 8.55 1y77G1 PHE 18 HA 0.06 -0.01 0.40 -0.75 4.62 4.32 1y77G1 PHE 18 HB2 -0.03 0.18 0.14 -0.04 3.15 3.40 1y77G1 PHE 18 HB3 0.01 -0.04 0.23 -0.04 3.06 3.22 1y77G1 PHE 18 HD2 -0.02 0.05 -0.01 -0.04 7.28 7.25 1y77G1 PHE 18 HE2 -0.02 0.02 -0.32 -0.04 7.38 7.02 1y77G1 PHE 18 HZ -0.04 0.07 -0.07 -0.04 7.32 7.24 1y77G1 GLY 19 H 0.13 0.27 -1.29 -0.55 8.43 7.00 1y77G1 GLY 19 HA2 0.08 0.06 0.18 -0.51 4.01 3.81 1y77G1 GLY 19 HA3 0.06 -0.02 0.23 -0.51 4.01 3.77 1y77G1 PRO 20 HA 0.02 0.16 0.60 -0.51 4.44 4.71 1y77G1 PRO 20 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1y77G1 PRO 20 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1y77G1 PRO 20 HG2 0.02 -0.02 0.11 -0.04 2.03 2.09 1y77G1 PRO 20 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 1y77G1 PRO 20 HD2 0.03 0.12 0.17 -0.04 3.68 3.96 1y77G1 PRO 20 HD3 0.04 0.17 0.16 -0.04 3.65 3.98 1y77G1 ARG 21 H 0.02 0.22 -0.04 -0.55 8.46 8.11 1y77G1 ARG 21 HA 0.00 0.13 0.86 -0.75 4.34 4.58 1y77G1 ARG 21 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 1y77G1 ARG 21 HB3 0.02 -0.05 0.10 -0.04 1.80 1.82 1y77G1 ARG 21 HG2 0.01 0.03 -0.14 -0.04 1.67 1.53 1y77G1 ARG 21 HG3 0.01 0.03 0.00 -0.04 1.67 1.67 1y77G1 ARG 21 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1y77G1 ARG 21 HD3 0.00 -0.08 0.13 -0.04 3.22 3.23 1y77G1 MET 22 H -0.02 0.22 -0.14 -0.55 8.47 7.99 1y77G1 MET 22 HA 0.02 0.22 0.65 -0.75 4.52 4.66 1y77G1 MET 22 HB2 -0.04 0.19 -0.18 -0.04 2.15 2.08 1y77G1 MET 22 HB3 -0.10 -0.07 0.04 -0.04 2.03 1.85 1y77G1 MET 22 HG2 -0.20 -0.10 -0.17 -0.04 2.63 2.12 1y77G1 MET 22 HG3 -0.11 0.18 -0.03 -0.04 2.56 2.56 1y77G1 MET 22 HE3 -0.52 0.04 -0.06 -0.04 2.10 1.52 1y77G1 LYS 23 H -0.07 0.14 0.09 -0.55 8.42 8.02 1y77G1 LYS 23 HA -0.16 0.09 0.31 -0.75 4.32 3.81 1y77G1 LYS 23 HB2 -0.07 0.05 0.15 -0.04 1.87 1.96 1y77G1 LYS 23 HB3 -0.03 -0.05 0.09 -0.04 1.79 1.75 1y77G1 LYS 23 HG2 -0.05 0.03 -0.11 -0.04 1.46 1.30 1y77G1 LYS 23 HG3 -0.10 0.02 0.06 -0.04 1.46 1.40 1y77G1 LYS 23 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.64 1y77G1 LYS 23 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1y77G1 LYS 23 HE2 -0.02 0.07 0.04 -0.04 2.99 3.04 1y77G1 LYS 23 HE3 -0.05 0.03 0.06 -0.04 2.99 2.98 1y77G1 GLN 24 H -0.01 -0.02 -0.50 -0.55 8.47 7.40 1y77G1 GLN 24 HA 0.02 0.07 0.29 -0.75 4.36 3.98 1y77G1 GLN 24 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 1y77G1 GLN 24 HB3 0.03 0.04 -0.10 -0.04 2.02 1.95 1y77G1 GLN 24 HG2 0.02 0.02 -0.06 -0.04 2.40 2.33 1y77G1 GLN 24 HG3 0.01 0.02 -0.26 -0.04 2.39 2.13 1y77G1 GLN 24 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1y77G1 GLN 24 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 1y77G1 TYR 25 H 0.10 0.17 -0.25 -0.55 8.29 7.76 1y77G1 TYR 25 HA -0.05 -0.00 0.28 -0.75 4.56 4.03 1y77G1 TYR 25 HB2 -0.08 0.02 0.15 -0.04 3.06 3.11 1y77G1 TYR 25 HB3 -0.02 0.05 0.11 -0.04 2.98 3.08 1y77G1 TYR 25 HD2 -0.08 0.01 -0.17 -0.04 7.15 6.87 1y77G1 TYR 25 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 1y77G1 LEU 26 H 0.04 0.52 -0.21 -0.55 8.37 8.17 1y77G1 LEU 26 HA 0.04 -0.02 0.28 -0.75 4.35 3.90 1y77G1 LEU 26 HB2 -0.16 0.14 0.13 -0.04 1.64 1.71 1y77G1 LEU 26 HB3 -0.16 0.01 -0.04 -0.04 1.64 1.41 1y77G1 LEU 26 HG -0.29 -0.01 -0.15 -0.04 1.64 1.16 1y77G1 LEU 26 HD13 -0.76 -0.00 -0.07 -0.04 0.93 0.06 1y77G1 LEU 26 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 1y77G1 LYS 27 H -0.14 0.43 0.00 -0.55 8.42 8.17 1y77G1 LYS 27 HA -0.21 -0.02 0.33 -0.75 4.32 3.66 1y77G1 LYS 27 HB2 -0.12 0.11 0.16 -0.04 1.87 1.99 1y77G1 LYS 27 HB3 -0.40 -0.03 0.03 -0.04 1.79 1.34 1y77G1 LYS 27 HG2 -0.27 -0.01 0.06 -0.04 1.46 1.19 1y77G1 LYS 27 HG3 -0.16 0.10 0.10 -0.04 1.46 1.46 1y77G1 LYS 27 HD2 -0.04 -0.09 -0.05 -0.04 1.69 1.47 1y77G1 LYS 27 HD3 -0.63 0.02 0.03 -0.04 1.68 1.06 1y77G1 LYS 27 HE2 -0.17 0.11 0.13 -0.04 2.99 3.02 1y77G1 LYS 27 HE3 -0.09 -0.09 0.02 -0.04 2.99 2.79 1y77G1 THR 28 H -0.12 0.54 -0.19 -0.55 8.28 7.96 1y77G1 THR 28 HA -0.08 -0.07 0.32 -0.75 4.39 3.81 1y77G1 THR 28 HB -0.42 0.18 0.13 -0.04 4.32 4.17 1y77G1 THR 28 HG23 -0.19 -0.03 -0.09 -0.04 1.22 0.87 1y77G1 LYS 29 H -0.29 0.80 0.03 -0.55 8.42 8.41 1y77G1 LYS 29 HA -0.16 -0.01 0.57 -0.75 4.32 3.96 1y77G1 LYS 29 HB2 -0.25 0.00 0.09 -0.04 1.87 1.67 1y77G1 LYS 29 HB3 -0.02 0.01 0.04 -0.04 1.79 1.77 1y77G1 LYS 29 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 1y77G1 LYS 29 HG3 -0.00 -0.03 0.11 -0.04 1.46 1.50 1y77G1 LYS 29 HD2 0.41 -0.02 0.00 -0.04 1.69 2.05 1y77G1 LYS 29 HD3 0.28 -0.01 -0.02 -0.04 1.68 1.89 1y77G1 LYS 29 HE2 0.10 0.00 0.03 -0.04 2.99 3.08 1y77G1 LYS 29 HE3 0.11 0.01 0.02 -0.04 2.99 3.09 1y77G1 LEU 30 H -0.14 0.68 -0.14 -0.55 8.37 8.22 1y77G1 LEU 30 HA -0.15 -0.03 0.31 -0.75 4.35 3.74 1y77G1 LEU 30 HB2 -0.19 -0.08 -0.02 -0.04 1.64 1.31 1y77G1 LEU 30 HB3 -0.18 0.21 0.23 -0.04 1.64 1.87 1y77G1 LEU 30 HG -0.28 -0.04 -0.28 -0.04 1.64 1.00 1y77G1 LEU 30 HD13 -0.50 -0.01 -0.12 -0.04 0.93 0.25 1y77G1 LEU 30 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 1y77G1 LEU 31 H -0.11 0.54 -0.06 -0.55 8.37 8.20 1y77G1 LEU 31 HA -0.03 -0.12 0.21 -0.75 4.35 3.65 1y77G1 LEU 31 HB2 -0.03 0.17 0.02 -0.04 1.64 1.75 1y77G1 LEU 31 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 1y77G1 LEU 31 HG -0.06 0.17 -0.07 -0.04 1.64 1.64 1y77G1 LEU 31 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 1y77G1 LEU 31 HD23 -0.04 -0.04 -0.04 -0.04 0.89 0.73 1y77G1 GLU 32 H -0.07 0.25 -0.67 -0.55 8.60 7.57 1y77G1 GLU 32 HA -0.02 0.12 0.77 -0.75 4.29 4.41 1y77G1 GLU 32 HB2 -0.05 0.05 0.17 -0.04 2.09 2.22 1y77G1 GLU 32 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1y77G1 GLU 32 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 1y77G1 GLU 32 HG3 -0.08 0.30 0.04 -0.04 2.34 2.56 1y77G1 GLU 33 H -0.05 0.53 0.01 -0.55 8.60 8.55 1y77G1 GLU 33 HA -0.02 0.15 0.69 -0.75 4.29 4.35 1y77G1 GLU 33 HB2 -0.03 0.12 0.18 -0.04 2.09 2.32 1y77G1 GLU 33 HB3 -0.03 -0.06 0.24 -0.04 1.99 2.09 1y77G1 GLU 33 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1y77G1 GLU 33 HG3 -0.01 -0.01 -0.10 -0.04 2.34 2.18 1y77G1 VAL 34 H -0.02 0.23 -0.80 -0.55 8.24 7.09 1y77G1 VAL 34 HA -0.01 0.07 0.57 -0.75 4.13 4.00 1y77G1 VAL 34 HB -0.01 -0.04 -0.16 -0.04 2.12 1.86 1y77G1 VAL 34 HG13 0.18 -0.04 -0.28 -0.04 0.97 0.79 1y77G1 VAL 34 HG23 -0.13 0.01 -0.30 -0.04 0.95 0.49 1y77G1 GLU 35 H 0.02 0.20 -0.04 -0.55 8.60 8.23 1y77G1 GLU 35 HA 0.05 -0.05 0.18 -0.75 4.29 3.73 1y77G1 GLU 35 HB2 0.03 0.16 0.24 -0.04 2.09 2.48 1y77G1 GLU 35 HB3 0.04 0.10 0.04 -0.04 1.99 2.13 1y77G1 GLU 35 HG2 0.07 -0.13 -0.10 -0.04 2.34 2.14 1y77G1 GLU 35 HG3 0.04 0.01 0.10 -0.04 2.34 2.45 1y77G1 GLY 36 H 0.03 0.46 0.45 -0.55 8.43 8.83 1y77G1 GLY 36 HA2 0.03 -0.01 0.43 -0.51 4.01 3.96 1y77G1 GLY 36 HA3 0.01 0.11 0.92 -0.51 4.01 4.54 1y77G1 SER 37 H -0.01 0.44 0.28 -0.55 8.46 8.62 1y77G1 SER 37 HA -0.07 0.10 0.54 -0.75 4.49 4.31 1y77G1 SER 37 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.89 1y77G1 SER 37 HB3 -0.03 0.16 0.06 -0.04 3.93 4.08 1y77G1 CYS 38 H -0.10 0.19 0.18 -0.55 8.50 8.23 1y77G1 CYS 38 HA -0.19 0.27 0.72 -0.75 4.58 4.63 1y77G1 CYS 38 HB2 -0.35 0.09 -0.46 -0.04 2.97 2.21 1y77G1 CYS 38 HB3 -0.22 -0.04 -0.07 -0.04 2.97 2.59 1y77G1 THR 39 H -0.05 0.54 0.30 -0.55 8.28 8.52 1y77G1 THR 39 HA -0.01 0.25 0.85 -0.75 4.39 4.73 1y77G1 THR 39 HB 0.21 -0.35 -0.02 -0.04 4.32 4.12 1y77G1 THR 39 HG23 0.09 0.00 0.11 -0.04 1.22 1.39 1y77G1 GLY 40 H -0.00 0.20 0.19 -0.55 8.43 8.26 1y77G1 GLY 40 HA2 -0.07 0.20 0.63 -0.51 4.01 4.25 1y77G1 GLY 40 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 1y77G1 LYS 41 H 0.03 -0.01 -0.06 -0.55 8.42 7.82 1y77G1 LYS 41 HA -0.21 0.25 0.64 -0.75 4.32 4.25 1y77G1 LYS 41 HB2 0.07 -0.05 0.05 -0.04 1.87 1.90 1y77G1 LYS 41 HB3 -0.39 0.06 0.02 -0.04 1.79 1.44 1y77G1 LYS 41 HG2 -0.13 0.07 -0.00 -0.04 1.46 1.36 1y77G1 LYS 41 HG3 -0.05 -0.08 -0.06 -0.04 1.46 1.23 1y77G1 LYS 41 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1y77G1 LYS 41 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.62 1y77G1 LYS 41 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1y77G1 LYS 41 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1y77G1 PHE 42 H 0.09 -0.12 -0.37 -0.55 8.34 7.40 1y77G1 PHE 42 HA -0.09 0.28 0.90 -0.75 4.62 4.96 1y77G1 PHE 42 HB2 -0.04 -0.03 -0.15 -0.04 3.15 2.88 1y77G1 PHE 42 HB3 -0.03 -0.01 -0.18 -0.04 3.06 2.80 1y77G1 PHE 42 HD2 -0.04 -0.10 -0.18 -0.04 7.28 6.93 1y77G1 PHE 42 HE2 -0.02 -0.00 -0.10 -0.04 7.38 7.22 1y77G1 PHE 42 HZ -0.01 0.01 -0.06 -0.04 7.32 7.21 1y77G1 GLY 43 H 0.03 0.11 -0.05 -0.55 8.43 7.96 1y77G1 GLY 43 HA2 -0.02 0.11 0.31 -0.51 4.01 3.90 1y77G1 GLY 43 HA3 -0.03 0.09 0.53 -0.51 4.01 4.09 1y77G1 TYR 44 H 0.18 0.25 0.12 -0.55 8.29 8.29 1y77G1 TYR 44 HA 0.02 0.32 1.03 -0.75 4.56 5.17 1y77G1 TYR 44 HB2 0.14 0.08 0.24 -0.04 3.06 3.48 1y77G1 TYR 44 HB3 0.08 0.01 -0.08 -0.04 2.98 2.95 1y77G1 TYR 44 HD2 -0.03 -0.06 -0.13 -0.04 7.15 6.89 1y77G1 TYR 44 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.69 1y77G1 ILE 45 H 0.03 0.44 0.04 -0.55 8.25 8.21 1y77G1 ILE 45 HA 0.09 0.05 0.52 -0.75 4.18 4.09 1y77G1 ILE 45 HB 0.02 0.06 0.13 -0.04 1.89 2.07 1y77G1 ILE 45 HG12 0.04 -0.02 -0.26 -0.04 1.49 1.21 1y77G1 ILE 45 HG13 0.02 0.02 -0.14 -0.04 1.21 1.07 1y77G1 ILE 45 HG23 0.08 -0.06 -0.43 -0.04 0.93 0.47 1y77G1 ILE 45 HD13 0.03 -0.00 -0.21 -0.04 0.88 0.66 1y77G1 LEU 46 H 0.11 0.48 0.25 -0.55 8.37 8.67 1y77G1 LEU 46 HA 0.11 0.19 0.93 -0.75 4.35 4.82 1y77G1 LEU 46 HB2 0.11 0.18 0.18 -0.04 1.64 2.06 1y77G1 LEU 46 HB3 0.10 -0.05 -0.01 -0.04 1.64 1.64 1y77G1 LEU 46 HG 0.18 0.04 -0.24 -0.04 1.64 1.57 1y77G1 LEU 46 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1y77G1 LEU 46 HD23 0.15 0.01 -0.03 -0.04 0.89 0.99 1y77G1 CYS 47 H 0.09 0.21 0.21 -0.55 8.50 8.46 1y77G1 CYS 47 HA 0.07 0.11 0.62 -0.75 4.58 4.63 1y77G1 CYS 47 HB2 0.07 0.17 -0.23 -0.04 2.97 2.94 1y77G1 CYS 47 HB3 0.08 -0.06 -0.00 -0.04 2.97 2.94 1y77G1 VAL 48 H 0.09 0.20 0.12 -0.55 8.24 8.09 1y77G1 VAL 48 HA 0.09 0.08 0.67 -0.75 4.13 4.22 1y77G1 VAL 48 HB 0.09 -0.01 0.09 -0.04 2.12 2.25 1y77G1 VAL 48 HG13 0.21 0.05 -0.08 -0.04 0.97 1.11 1y77G1 VAL 48 HG23 0.12 -0.00 -0.06 -0.04 0.95 0.97 1y77G1 LEU 49 H 0.05 0.48 0.40 -0.55 8.37 8.75 1y77G1 LEU 49 HA 0.07 0.10 0.63 -0.75 4.35 4.39 1y77G1 LEU 49 HB2 0.03 0.05 -0.10 -0.04 1.64 1.59 1y77G1 LEU 49 HB3 0.04 -0.09 0.09 -0.04 1.64 1.64 1y77G1 LEU 49 HG 0.03 0.02 -0.03 -0.04 1.64 1.61 1y77G1 LEU 49 HD13 0.04 0.01 -0.12 -0.04 0.93 0.81 1y77G1 LEU 49 HD23 0.06 -0.03 -0.20 -0.04 0.89 0.67 1y77G1 ASP 50 H 0.06 0.12 0.11 -0.55 8.40 8.15 1y77G1 ASP 50 HA 0.07 -0.02 0.33 -0.75 4.63 4.25 1y77G1 ASP 50 HB2 0.04 0.01 -0.03 -0.04 2.71 2.68 1y77G1 ASP 50 HB3 0.04 0.17 -0.15 -0.04 2.70 2.72 1y77G1 TYR 51 H 0.18 0.08 -0.26 -0.55 8.29 7.74 1y77G1 TYR 51 HA 0.02 0.12 0.18 -0.75 4.56 4.13 1y77G1 TYR 51 HB2 0.01 0.06 0.05 -0.04 3.06 3.14 1y77G1 TYR 51 HB3 0.00 -0.10 0.03 -0.04 2.98 2.88 1y77G1 TYR 51 HD2 -0.01 0.02 -0.43 -0.04 7.15 6.70 1y77G1 TYR 51 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.71 1y77G1 ASP 52 H 0.20 -0.07 -0.45 -0.55 8.40 7.53 1y77G1 ASP 52 HA 0.26 0.09 0.44 -0.75 4.63 4.67 1y77G1 ASP 52 HB2 0.12 -0.04 0.06 -0.04 2.71 2.81 1y77G1 ASP 52 HB3 0.08 -0.08 0.10 -0.04 2.70 2.76 1y77G1 ASN 53 H 0.05 0.04 0.00 -0.55 8.53 8.08 1y77G1 ASN 53 HA 0.02 0.08 0.37 -0.75 4.76 4.47 1y77G1 ASN 53 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 1y77G1 ASN 53 HB3 0.02 0.00 0.19 -0.04 2.79 2.96 1y77G1 ASN 53 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1y77G1 ASN 53 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1y77G1 ILE 54 H -0.03 0.57 -0.59 -0.55 8.25 7.65 1y77G1 ILE 54 HA -0.01 0.04 0.45 -0.75 4.18 3.91 1y77G1 ILE 54 HB -0.14 -0.03 0.12 -0.04 1.89 1.80 1y77G1 ILE 54 HG12 -0.05 -0.06 -0.07 -0.04 1.49 1.27 1y77G1 ILE 54 HG13 -0.14 0.34 -0.07 -0.04 1.21 1.30 1y77G1 ILE 54 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.54 1y77G1 ILE 54 HD13 -0.33 -0.07 0.01 -0.04 0.88 0.44 1y77G1 ASP 55 H 0.01 0.34 0.30 -0.55 8.40 8.50 1y77G1 ASP 55 HA -0.01 -0.02 0.55 -0.75 4.63 4.40 1y77G1 ASP 55 HB2 0.02 0.08 0.22 -0.04 2.71 2.98 1y77G1 ASP 55 HB3 0.02 -0.00 0.25 -0.04 2.70 2.93 1y77G1 ILE 56 H -0.02 0.06 0.25 -0.55 8.25 7.98 1y77G1 ILE 56 HA -0.04 0.19 0.95 -0.75 4.18 4.53 1y77G1 ILE 56 HB -0.07 0.03 0.09 -0.04 1.89 1.90 1y77G1 ILE 56 HG12 -0.13 0.02 -0.16 -0.04 1.49 1.17 1y77G1 ILE 56 HG13 -0.09 0.12 -0.01 -0.04 1.21 1.20 1y77G1 ILE 56 HG23 -0.25 -0.01 -0.06 -0.04 0.93 0.56 1y77G1 ILE 56 HD13 -0.19 -0.02 0.02 -0.04 0.88 0.65 1y77G1 GLN 57 H 0.01 -0.07 0.13 -0.55 8.47 7.99 1y77G1 GLN 57 HA 0.04 -0.01 0.34 -0.75 4.36 3.97 1y77G1 GLN 57 HB2 0.08 0.38 0.12 -0.04 2.15 2.68 1y77G1 GLN 57 HB3 0.05 -0.11 0.23 -0.04 2.02 2.16 1y77G1 GLN 57 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 1y77G1 GLN 57 HG3 0.03 -0.04 -0.31 -0.04 2.39 2.03 1y77G1 GLN 57 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 1y77G1 GLN 57 HE22 0.03 -0.04 0.02 -0.04 7.69 7.65 1y77G1 ARG 58 H 0.06 0.13 0.18 -0.55 8.46 8.27 1y77G1 ARG 58 HA 0.14 0.10 0.76 -0.75 4.34 4.58 1y77G1 ARG 58 HB2 0.04 -0.04 0.15 -0.04 1.90 2.01 1y77G1 ARG 58 HB3 0.04 0.11 -0.02 -0.04 1.80 1.89 1y77G1 ARG 58 HG2 0.06 0.04 0.03 -0.04 1.67 1.75 1y77G1 ARG 58 HG3 0.05 -0.07 -0.07 -0.04 1.67 1.54 1y77G1 ARG 58 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 1y77G1 ARG 58 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 1y77G1 GLY 59 H 0.24 0.11 0.12 -0.55 8.43 8.35 1y77G1 GLY 59 HA2 -0.21 0.23 0.81 -0.51 4.01 4.34 1y77G1 GLY 59 HA3 -1.31 -0.06 0.08 -0.51 4.01 2.21 1y77G1 ARG 60 H -0.23 0.42 0.28 -0.55 8.46 8.37 1y77G1 ARG 60 HA -0.09 0.16 0.86 -0.75 4.34 4.52 1y77G1 ARG 60 HB2 -0.05 0.06 0.08 -0.04 1.90 1.94 1y77G1 ARG 60 HB3 -0.06 0.00 0.04 -0.04 1.80 1.74 1y77G1 ARG 60 HG2 -0.09 0.04 0.10 -0.04 1.67 1.69 1y77G1 ARG 60 HG3 -0.08 -0.04 -0.27 -0.04 1.67 1.24 1y77G1 ARG 60 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 1y77G1 ARG 60 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1y77G1 ILE 61 H -0.04 0.15 0.20 -0.55 8.25 8.01 1y77G1 ILE 61 HA -0.01 0.08 0.77 -0.75 4.18 4.27 1y77G1 ILE 61 HB -0.01 -0.01 0.17 -0.04 1.89 2.00 1y77G1 ILE 61 HG12 0.11 0.01 -0.04 -0.04 1.49 1.53 1y77G1 ILE 61 HG13 0.02 -0.07 0.09 -0.04 1.21 1.20 1y77G1 ILE 61 HG23 -0.02 0.11 -0.08 -0.04 0.93 0.90 1y77G1 ILE 61 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1y77G1 LEU 62 H -0.02 0.61 0.24 -0.55 8.37 8.65 1y77G1 LEU 62 HA -0.03 0.01 0.28 -0.75 4.35 3.86 1y77G1 LEU 62 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1y77G1 LEU 62 HB3 -0.01 -0.07 0.20 -0.04 1.64 1.71 1y77G1 LEU 62 HG -0.02 0.12 -0.14 -0.04 1.64 1.55 1y77G1 LEU 62 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1y77G1 LEU 62 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 1y77G1 PRO 63 HA -0.02 0.36 0.88 -0.51 4.44 5.14 1y77G1 PRO 63 HB2 -0.02 -0.01 0.13 -0.04 2.28 2.34 1y77G1 PRO 63 HB3 -0.02 0.13 -0.17 -0.04 2.02 1.92 1y77G1 PRO 63 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.94 1y77G1 PRO 63 HG3 -0.01 0.04 -0.06 -0.04 2.03 1.95 1y77G1 PRO 63 HD2 -0.01 0.01 0.15 -0.04 3.68 3.79 1y77G1 PRO 63 HD3 -0.02 0.08 0.12 -0.04 3.65 3.79 1y77G1 THR 64 H -0.02 -0.06 0.15 -0.55 8.28 7.81 1y77G1 THR 64 HA -0.02 0.24 0.98 -0.75 4.39 4.84 1y77G1 THR 64 HB -0.01 -0.08 0.11 -0.04 4.32 4.30 1y77G1 THR 64 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1y77G1 ASP 65 H -0.01 -0.06 0.18 -0.55 8.40 7.95 1y77G1 ASP 65 HA -0.02 0.20 0.71 -0.75 4.63 4.77 1y77G1 ASP 65 HB2 0.02 -0.12 0.15 -0.04 2.71 2.72 1y77G1 ASP 65 HB3 -0.00 0.08 0.05 -0.04 2.70 2.79 1y77G1 GLY 66 H -0.06 0.10 0.13 -0.55 8.43 8.05 1y77G1 GLY 66 HA2 -0.09 0.23 0.45 -0.51 4.01 4.09 1y77G1 GLY 66 HA3 -0.20 -0.00 0.29 -0.51 4.01 3.60 1y77G1 SER 67 H 0.01 -0.09 -0.17 -0.55 8.46 7.66 1y77G1 SER 67 HA 0.14 0.25 0.45 -0.75 4.49 4.58 1y77G1 SER 67 HB2 0.03 -0.06 -0.05 -0.04 3.95 3.83 1y77G1 SER 67 HB3 0.06 0.07 -0.18 -0.04 3.93 3.84 1y77G1 ALA 68 H 0.22 0.46 0.34 -0.55 8.40 8.87 1y77G1 ALA 68 HA -0.04 0.18 1.03 -0.75 4.34 4.76 1y77G1 ALA 68 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.21 1y77G1 GLU 69 H -0.34 0.78 0.26 -0.55 8.60 8.75 1y77G1 GLU 69 HA -0.10 0.30 1.10 -0.75 4.29 4.84 1y77G1 GLU 69 HB2 -0.07 -0.04 -0.18 -0.04 2.09 1.77 1y77G1 GLU 69 HB3 -0.11 -0.02 0.12 -0.04 1.99 1.94 1y77G1 GLU 69 HG2 -0.03 0.01 -0.31 -0.04 2.34 1.96 1y77G1 GLU 69 HG3 -0.01 -0.00 -0.25 -0.04 2.34 2.04 1y77G1 PHE 70 H 0.18 0.46 0.25 -0.55 8.34 8.67 1y77G1 PHE 70 HA -0.02 0.18 0.99 -0.75 4.62 5.02 1y77G1 PHE 70 HB2 -0.04 -0.06 0.00 -0.04 3.15 3.01 1y77G1 PHE 70 HB3 -0.03 0.27 -0.08 -0.04 3.06 3.18 1y77G1 PHE 70 HD2 -0.04 0.14 -0.09 -0.04 7.28 7.25 1y77G1 PHE 70 HE2 -0.12 -0.01 -0.06 -0.04 7.38 7.14 1y77G1 PHE 70 HZ -0.31 0.04 -0.10 -0.04 7.32 6.90 1y77G1 ASN 71 H 0.10 0.24 0.09 -0.55 8.53 8.41 1y77G1 ASN 71 HA 0.03 0.22 0.80 -0.75 4.76 5.05 1y77G1 ASN 71 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1y77G1 ASN 71 HB3 0.04 -0.01 0.18 -0.04 2.79 2.95 1y77G1 ASN 71 HD21 0.02 -0.01 -0.13 -0.04 7.03 6.86 1y77G1 ASN 71 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1y77G1 VAL 72 H -0.00 0.47 0.21 -0.55 8.24 8.38 1y77G1 VAL 72 HA -0.02 0.22 0.58 -0.75 4.13 4.15 1y77G1 VAL 72 HB -0.15 -0.08 0.12 -0.04 2.12 1.97 1y77G1 VAL 72 HG13 -0.18 -0.00 -0.29 -0.04 0.97 0.46 1y77G1 VAL 72 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1y77G1 LYS 73 H 0.02 0.41 0.26 -0.55 8.42 8.56 1y77G1 LYS 73 HA 0.13 0.07 0.90 -0.75 4.32 4.66 1y77G1 LYS 73 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 1y77G1 LYS 73 HB3 0.04 -0.05 0.21 -0.04 1.79 1.96 1y77G1 LYS 73 HG2 0.04 -0.08 -0.00 -0.04 1.46 1.38 1y77G1 LYS 73 HG3 0.05 -0.06 -0.07 -0.04 1.46 1.35 1y77G1 LYS 73 HD2 0.13 0.27 0.26 -0.04 1.69 2.31 1y77G1 LYS 73 HD3 0.07 -0.14 -0.09 -0.04 1.68 1.48 1y77G1 LYS 73 HE2 0.04 -0.13 -0.11 -0.04 2.99 2.75 1y77G1 LYS 73 HE3 0.03 0.25 0.06 -0.04 2.99 3.30 1y77G1 TYR 74 H 0.62 0.29 0.14 -0.55 8.29 8.78 1y77G1 TYR 74 HA -0.02 0.20 0.94 -0.75 4.56 4.93 1y77G1 TYR 74 HB2 -0.03 -0.08 0.10 -0.04 3.06 3.00 1y77G1 TYR 74 HB3 -0.05 0.02 -0.17 -0.04 2.98 2.73 1y77G1 TYR 74 HD2 -0.03 0.09 -0.25 -0.04 7.15 6.92 1y77G1 TYR 74 HE2 -0.05 -0.06 -0.32 -0.04 6.85 6.39 1y77G1 ARG 75 H 0.04 0.30 0.12 -0.55 8.46 8.37 1y77G1 ARG 75 HA -0.24 0.10 0.77 -0.75 4.34 4.21 1y77G1 ARG 75 HB2 -0.03 0.10 -0.12 -0.04 1.90 1.81 1y77G1 ARG 75 HB3 -0.00 -0.03 -0.07 -0.04 1.80 1.65 1y77G1 ARG 75 HG2 -0.01 -0.07 -0.34 -0.04 1.67 1.20 1y77G1 ARG 75 HG3 -0.03 0.09 -0.15 -0.04 1.67 1.54 1y77G1 ARG 75 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.05 1y77G1 ARG 75 HD3 0.02 -0.03 -0.12 -0.04 3.22 3.04 1y77G1 ALA 76 H -0.17 0.57 0.26 -0.55 8.40 8.52 1y77G1 ALA 76 HA -0.01 0.03 0.84 -0.75 4.34 4.45 1y77G1 ALA 76 HB3 -0.05 0.01 -0.14 -0.04 1.41 1.18 1y77G1 VAL 77 H 0.06 0.54 0.35 -0.55 8.24 8.64 1y77G1 VAL 77 HA 0.12 0.32 1.08 -0.75 4.13 4.89 1y77G1 VAL 77 HB 0.10 -0.04 0.26 -0.04 2.12 2.40 1y77G1 VAL 77 HG13 0.20 0.01 -0.03 -0.04 0.97 1.10 1y77G1 VAL 77 HG23 0.10 0.00 -0.01 -0.04 0.95 1.01 1y77G1 VAL 78 H 0.18 0.47 0.28 -0.55 8.24 8.62 1y77G1 VAL 78 HA 0.15 0.48 1.12 -0.75 4.13 5.12 1y77G1 VAL 78 HB 0.16 0.02 -0.07 -0.04 2.12 2.19 1y77G1 VAL 78 HG13 0.14 -0.06 -0.30 -0.04 0.97 0.71 1y77G1 VAL 78 HG23 0.13 -0.03 -0.15 -0.04 0.95 0.85 1y77G1 PHE 79 H 0.16 0.17 0.20 -0.55 8.34 8.31 1y77G1 PHE 79 HA 0.07 0.15 0.74 -0.75 4.62 4.82 1y77G1 PHE 79 HB2 -0.95 0.06 0.01 -0.04 3.15 2.23 1y77G1 PHE 79 HB3 -0.38 0.00 -0.03 -0.04 3.06 2.61 1y77G1 PHE 79 HD2 -0.41 0.03 -0.08 -0.04 7.28 6.77 1y77G1 PHE 79 HE2 -0.25 -0.03 -0.10 -0.04 7.38 6.96 1y77G1 PHE 79 HZ -0.12 0.04 -0.12 -0.04 7.32 7.08 1y77G1 LYS 80 H -0.00 0.32 0.05 -0.55 8.42 8.24 1y77G1 LYS 80 HA -0.59 0.17 0.92 -0.75 4.32 4.06 1y77G1 LYS 80 HB2 -0.37 0.08 -0.05 -0.04 1.87 1.49 1y77G1 LYS 80 HB3 -0.20 -0.13 -0.15 -0.04 1.79 1.27 1y77G1 LYS 80 HG2 -0.55 0.05 0.08 -0.04 1.46 1.00 1y77G1 LYS 80 HG3 -0.38 0.02 -0.21 -0.04 1.46 0.85 1y77G1 LYS 80 HD2 -0.17 0.23 -0.22 -0.04 1.69 1.49 1y77G1 LYS 80 HD3 -0.04 -0.28 -0.02 -0.04 1.68 1.29 1y77G1 LYS 80 HE2 -0.27 0.07 -0.02 -0.04 2.99 2.73 1y77G1 LYS 80 HE3 -0.46 0.00 -0.07 -0.04 2.99 2.43 1y77G1 PRO 81 HA 0.12 0.05 0.29 -0.51 4.44 4.39 1y77G1 PRO 81 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.18 1y77G1 PRO 81 HB3 -0.07 0.02 -0.00 -0.04 2.02 1.93 1y77G1 PRO 81 HG2 -0.21 0.00 -0.14 -0.04 2.03 1.64 1y77G1 PRO 81 HG3 -0.19 0.07 -0.10 -0.04 2.03 1.76 1y77G1 PRO 81 HD2 -0.51 0.09 0.14 -0.04 3.68 3.37 1y77G1 PRO 81 HD3 -1.14 0.14 -0.01 -0.04 3.65 2.61 1y77G1 PHE 82 H 0.28 0.17 0.13 -0.55 8.34 8.37 1y77G1 PHE 82 HA -0.02 0.16 0.61 -0.75 4.62 4.62 1y77G1 PHE 82 HB2 0.02 -0.03 -0.16 -0.04 3.15 2.94 1y77G1 PHE 82 HB3 0.00 -0.02 0.04 -0.04 3.06 3.03 1y77G1 PHE 82 HD2 0.01 -0.16 -0.14 -0.04 7.28 6.94 1y77G1 PHE 82 HE2 0.09 -0.03 -0.03 -0.04 7.38 7.37 1y77G1 PHE 82 HZ -0.14 -0.05 -0.04 -0.04 7.32 7.05 1y77G1 LYS 83 H 0.17 0.18 0.07 -0.55 8.42 8.28 1y77G1 LYS 83 HA 0.07 0.16 0.37 -0.75 4.32 4.16 1y77G1 LYS 83 HB2 0.06 0.00 0.16 -0.04 1.87 2.05 1y77G1 LYS 83 HB3 0.04 0.27 -0.06 -0.04 1.79 1.99 1y77G1 LYS 83 HG2 0.04 -0.12 -0.07 -0.04 1.46 1.26 1y77G1 LYS 83 HG3 0.07 -0.01 0.12 -0.04 1.46 1.60 1y77G1 LYS 83 HD2 0.03 0.04 0.08 -0.04 1.69 1.80 1y77G1 LYS 83 HD3 0.02 0.05 0.14 -0.04 1.68 1.85 1y77G1 LYS 83 HE2 0.00 -0.15 0.11 -0.04 2.99 2.90 1y77G1 LYS 83 HE3 0.00 0.04 0.05 -0.04 2.99 3.05 1y77G1 GLY 84 H 0.06 0.88 0.44 -0.55 8.43 9.27 1y77G1 GLY 84 HA2 0.03 -0.03 0.26 -0.51 4.01 3.76 1y77G1 GLY 84 HA3 0.03 0.15 0.85 -0.51 4.01 4.53 1y77G1 GLU 85 H 0.08 0.26 0.08 -0.55 8.60 8.47 1y77G1 GLU 85 HA 0.04 0.12 0.59 -0.75 4.29 4.29 1y77G1 GLU 85 HB2 0.15 -0.03 -0.03 -0.04 2.09 2.14 1y77G1 GLU 85 HB3 0.13 -0.02 0.12 -0.04 1.99 2.18 1y77G1 GLU 85 HG2 0.11 0.06 -0.18 -0.04 2.34 2.30 1y77G1 GLU 85 HG3 0.09 0.05 -0.02 -0.04 2.34 2.42 1y77G1 VAL 86 H 0.04 0.19 0.16 -0.55 8.24 8.08 1y77G1 VAL 86 HA 0.05 0.22 1.17 -0.75 4.13 4.82 1y77G1 VAL 86 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 1y77G1 VAL 86 HG13 0.04 0.00 -0.23 -0.04 0.97 0.74 1y77G1 VAL 86 HG23 0.03 0.01 -0.09 -0.04 0.95 0.85 1y77G1 VAL 87 H 0.06 0.68 0.33 -0.55 8.24 8.76 1y77G1 VAL 87 HA 0.05 0.16 0.85 -0.75 4.13 4.44 1y77G1 VAL 87 HB 0.10 0.04 -0.04 -0.04 2.12 2.18 1y77G1 VAL 87 HG13 0.14 -0.01 -0.22 -0.04 0.97 0.85 1y77G1 VAL 87 HG23 0.12 -0.02 -0.16 -0.04 0.95 0.85 1y77G1 ASP 88 H 0.03 0.20 0.21 -0.55 8.40 8.30 1y77G1 ASP 88 HA 0.03 0.01 1.09 -0.75 4.63 5.01 1y77G1 ASP 88 HB2 0.01 0.17 0.07 -0.04 2.71 2.92 1y77G1 ASP 88 HB3 0.02 -0.10 0.11 -0.04 2.70 2.69 1y77G1 GLY 89 H 0.01 0.35 0.22 -0.55 8.43 8.47 1y77G1 GLY 89 HA2 0.01 0.15 0.72 -0.51 4.01 4.38 1y77G1 GLY 89 HA3 0.02 0.02 0.08 -0.51 4.01 3.63 1y77G1 THR 90 H 0.01 0.39 0.27 -0.55 8.28 8.39 1y77G1 THR 90 HA -0.03 0.19 0.91 -0.75 4.39 4.71 1y77G1 THR 90 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 1y77G1 THR 90 HG23 -0.01 0.14 -0.01 -0.04 1.22 1.30 1y77G1 VAL 91 H -0.06 0.48 0.21 -0.55 8.24 8.31 1y77G1 VAL 91 HA -0.02 -0.04 0.54 -0.75 4.13 3.86 1y77G1 VAL 91 HB -0.08 0.67 0.19 -0.04 2.12 2.87 1y77G1 VAL 91 HG13 -0.02 -0.07 -0.26 -0.04 0.97 0.58 1y77G1 VAL 91 HG23 -0.33 0.01 -0.02 -0.04 0.95 0.57 1y77G1 VAL 92 H 0.06 0.40 0.27 -0.55 8.24 8.42 1y77G1 VAL 92 HA 0.03 0.19 0.94 -0.75 4.13 4.54 1y77G1 VAL 92 HB 0.06 -0.16 0.17 -0.04 2.12 2.15 1y77G1 VAL 92 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1y77G1 VAL 92 HG23 0.04 0.04 -0.16 -0.04 0.95 0.82 1y77G1 SER 93 H 0.08 0.16 0.25 -0.55 8.46 8.40 1y77G1 SER 93 HA 0.07 0.19 0.84 -0.75 4.49 4.83 1y77G1 SER 93 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.90 1y77G1 SER 93 HB3 0.03 0.05 0.02 -0.04 3.93 3.99 1y77G1 CYS 94 H 0.11 0.22 0.10 -0.55 8.50 8.39 1y77G1 CYS 94 HA 0.24 0.14 0.89 -0.75 4.58 5.09 1y77G1 CYS 94 HB2 0.21 0.03 -0.36 -0.04 2.97 2.81 1y77G1 CYS 94 HB3 0.21 0.02 -0.04 -0.04 2.97 3.12 1y77G1 SER 95 H 0.14 0.85 0.30 -0.55 8.46 9.21 1y77G1 SER 95 HA 0.10 0.27 1.00 -0.75 4.49 5.10 1y77G1 SER 95 HB2 0.02 -0.10 0.18 -0.04 3.95 4.01 1y77G1 SER 95 HB3 0.03 0.05 -0.08 -0.04 3.93 3.88 1y77G1 GLN 96 H -0.11 0.17 0.16 -0.55 8.47 8.14 1y77G1 GLN 96 HA -1.98 0.11 0.33 -0.75 4.36 2.06 1y77G1 GLN 96 HB2 -0.00 0.03 -0.03 -0.04 2.15 2.10 1y77G1 GLN 96 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1y77G1 GLN 96 HG2 0.14 0.03 0.15 -0.04 2.40 2.68 1y77G1 GLN 96 HG3 0.10 -0.07 0.16 -0.04 2.39 2.53 1y77G1 GLN 96 HE21 0.11 0.01 0.03 -0.04 6.97 7.09 1y77G1 GLN 96 HE22 0.18 0.01 0.06 -0.04 7.69 7.89 1y77G1 HIS 97 H 0.16 0.02 -0.35 -0.55 8.41 7.70 1y77G1 HIS 97 HA -0.08 0.16 0.73 -0.75 4.63 4.69 1y77G1 HIS 97 HB2 0.04 0.02 -0.03 -0.04 3.26 3.25 1y77G1 HIS 97 HB3 0.10 -0.02 0.11 -0.04 3.20 3.35 1y77G1 HIS 97 HD2 0.03 0.00 0.00 -0.04 6.97 6.96 1y77G1 HIS 97 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 1y77G1 GLY 98 H 0.06 0.59 -0.19 -0.55 8.43 8.34 1y77G1 GLY 98 HA2 -0.32 0.04 0.26 -0.51 4.01 3.48 1y77G1 GLY 98 HA3 -0.12 0.33 0.91 -0.51 4.01 4.62 1y77G1 PHE 99 H -0.76 0.36 0.25 -0.55 8.34 7.63 1y77G1 PHE 99 HA 0.12 0.17 1.07 -0.75 4.62 5.23 1y77G1 PHE 99 HB2 0.02 0.12 0.01 -0.04 3.15 3.25 1y77G1 PHE 99 HB3 -0.08 -0.02 -0.09 -0.04 3.06 2.84 1y77G1 PHE 99 HD2 -0.25 0.00 -0.41 -0.04 7.28 6.58 1y77G1 PHE 99 HE2 -0.15 -0.01 -0.15 -0.04 7.38 7.03 1y77G1 PHE 99 HZ -0.10 -0.01 -0.15 -0.04 7.32 7.02 1y77G1 GLU 100 H 0.30 0.68 0.31 -0.55 8.60 9.33 1y77G1 GLU 100 HA 0.42 0.10 1.12 -0.75 4.29 5.19 1y77G1 GLU 100 HB2 0.14 -0.06 -0.10 -0.04 2.09 2.04 1y77G1 GLU 100 HB3 0.13 -0.13 0.14 -0.04 1.99 2.08 1y77G1 GLU 100 HG2 0.14 0.06 -0.32 -0.04 2.34 2.17 1y77G1 GLU 100 HG3 0.24 0.08 -0.54 -0.04 2.34 2.07 1y77G1 VAL 101 H 0.24 0.63 0.34 -0.55 8.24 8.90 1y77G1 VAL 101 HA 0.06 0.14 0.60 -0.75 4.13 4.18 1y77G1 VAL 101 HB 0.13 0.01 -0.05 -0.04 2.12 2.17 1y77G1 VAL 101 HG13 0.04 -0.02 -0.44 -0.04 0.97 0.51 1y77G1 VAL 101 HG23 0.09 -0.00 -0.23 -0.04 0.95 0.76 1y77G1 GLN 102 H 0.04 0.59 0.11 -0.55 8.47 8.66 1y77G1 GLN 102 HA 0.07 0.13 1.17 -0.75 4.36 4.98 1y77G1 GLN 102 HB2 0.05 -0.06 -0.03 -0.04 2.15 2.07 1y77G1 GLN 102 HB3 0.03 -0.05 0.24 -0.04 2.02 2.20 1y77G1 GLN 102 HG2 0.03 0.13 -0.26 -0.04 2.40 2.25 1y77G1 GLN 102 HG3 0.05 0.11 -0.07 -0.04 2.39 2.44 1y77G1 GLN 102 HE21 0.03 -0.11 -0.04 -0.04 6.97 6.81 1y77G1 GLN 102 HE22 0.02 0.23 -0.04 -0.04 7.69 7.86 1y77G1 VAL 103 H 0.07 0.13 -0.06 -0.55 8.24 7.83 1y77G1 VAL 103 HA 0.04 0.11 0.68 -0.75 4.13 4.20 1y77G1 VAL 103 HB 0.13 -0.04 -0.00 -0.04 2.12 2.17 1y77G1 VAL 103 HG13 0.13 0.01 -0.19 -0.04 0.97 0.88 1y77G1 VAL 103 HG23 0.08 0.00 -0.41 -0.04 0.95 0.58 1y77G1 GLY 104 H -0.01 0.15 0.16 -0.55 8.43 8.18 1y77G1 GLY 104 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 1y77G1 GLY 104 HA3 -0.25 0.04 0.41 -0.51 4.01 3.70 1y77G1 PRO 105 HA 0.00 0.07 0.44 -0.51 4.44 4.44 1y77G1 PRO 105 HB2 0.01 0.05 0.05 -0.04 2.28 2.34 1y77G1 PRO 105 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1y77G1 PRO 105 HG2 -0.32 0.06 -0.01 -0.04 2.03 1.72 1y77G1 PRO 105 HG3 -0.15 0.03 0.05 -0.04 2.03 1.91 1y77G1 PRO 105 HD2 -0.68 0.13 0.23 -0.04 3.68 3.32 1y77G1 PRO 105 HD3 -0.38 0.07 0.18 -0.04 3.65 3.49 1y77G1 MET 106 H -0.03 0.23 -0.31 -0.55 8.47 7.81 1y77G1 MET 106 HA -0.03 0.13 0.81 -0.75 4.52 4.68 1y77G1 MET 106 HB2 -0.23 -0.01 0.05 -0.04 2.15 1.92 1y77G1 MET 106 HB3 0.09 0.07 0.06 -0.04 2.03 2.20 1y77G1 MET 106 HG2 0.05 -0.13 -0.41 -0.04 2.63 2.10 1y77G1 MET 106 HG3 -0.01 0.16 0.14 -0.04 2.56 2.81 1y77G1 MET 106 HE3 0.08 0.02 -0.09 -0.04 2.10 2.07 1y77G1 LYS 107 H 0.05 0.26 0.15 -0.55 8.42 8.32 1y77G1 LYS 107 HA 0.09 0.18 1.02 -0.75 4.32 4.86 1y77G1 LYS 107 HB2 0.19 -0.06 0.10 -0.04 1.87 2.06 1y77G1 LYS 107 HB3 0.15 -0.04 -0.08 -0.04 1.79 1.78 1y77G1 LYS 107 HG2 0.08 0.07 -0.11 -0.04 1.46 1.46 1y77G1 LYS 107 HG3 0.09 0.06 -0.30 -0.04 1.46 1.27 1y77G1 LYS 107 HD2 0.11 -0.04 -0.07 -0.04 1.69 1.65 1y77G1 LYS 107 HD3 0.08 -0.06 -0.11 -0.04 1.68 1.56 1y77G1 LYS 107 HE2 0.06 0.03 -0.09 -0.04 2.99 2.95 1y77G1 LYS 107 HE3 0.07 0.05 -0.08 -0.04 2.99 2.98 1y77G1 VAL 108 H 0.12 0.37 0.22 -0.55 8.24 8.39 1y77G1 VAL 108 HA 0.14 0.14 0.96 -0.75 4.13 4.62 1y77G1 VAL 108 HB 0.11 -0.06 -0.02 -0.04 2.12 2.11 1y77G1 VAL 108 HG13 0.08 0.01 -0.30 -0.04 0.97 0.72 1y77G1 VAL 108 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.81 1y77G1 PHE 109 H 0.21 0.57 0.40 -0.55 8.34 8.97 1y77G1 PHE 109 HA 0.06 0.12 1.07 -0.75 4.62 5.12 1y77G1 PHE 109 HB2 0.03 0.00 -0.08 -0.04 3.15 3.06 1y77G1 PHE 109 HB3 0.02 -0.02 0.06 -0.04 3.06 3.07 1y77G1 PHE 109 HD2 -0.01 0.03 -0.35 -0.04 7.28 6.91 1y77G1 PHE 109 HE2 -0.06 -0.09 -0.42 -0.04 7.38 6.77 1y77G1 PHE 109 HZ -0.04 0.04 -0.41 -0.04 7.32 6.87 1y77G1 VAL 110 H -0.39 0.77 0.35 -0.55 8.24 8.42 1y77G1 VAL 110 HA -0.49 0.17 1.10 -0.75 4.13 4.15 1y77G1 VAL 110 HB -1.07 -0.02 0.15 -0.04 2.12 1.14 1y77G1 VAL 110 HG13 -0.46 0.02 -0.21 -0.04 0.97 0.28 1y77G1 VAL 110 HG23 0.03 0.09 -0.21 -0.04 0.95 0.82 1y77G1 THR 111 H -0.52 0.15 0.15 -0.55 8.28 7.52 1y77G1 THR 111 HA -0.50 0.26 0.58 -0.75 4.39 3.98 1y77G1 THR 111 HB -0.18 -0.01 0.10 -0.04 4.32 4.18 1y77G1 THR 111 HG23 -0.04 -0.07 -0.07 -0.04 1.22 1.00 1y77G1 LYS 112 H -0.20 0.70 0.22 -0.55 8.42 8.59 1y77G1 LYS 112 HA -0.23 0.06 0.29 -0.75 4.32 3.69 1y77G1 LYS 112 HB2 -0.11 0.09 -0.05 -0.04 1.87 1.76 1y77G1 LYS 112 HB3 -0.31 -0.07 0.15 -0.04 1.79 1.52 1y77G1 LYS 112 HG2 -0.50 -0.01 0.00 -0.04 1.46 0.91 1y77G1 LYS 112 HG3 -0.77 0.02 -0.36 -0.04 1.46 0.31 1y77G1 LYS 112 HD2 0.03 0.04 -0.06 -0.04 1.69 1.67 1y77G1 LYS 112 HD3 0.14 -0.00 -0.05 -0.04 1.68 1.72 1y77G1 LYS 112 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.84 1y77G1 LYS 112 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1y77G1 HIS 113 H -0.18 0.05 -0.20 -0.55 8.41 7.53 1y77G1 HIS 113 HA -0.03 0.23 0.46 -0.75 4.63 4.53 1y77G1 HIS 113 HB2 -0.05 -0.05 0.03 -0.04 3.26 3.16 1y77G1 HIS 113 HB3 -0.03 0.03 0.14 -0.04 3.20 3.29 1y77G1 HIS 113 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.88 1y77G1 HIS 113 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1y77G1 LEU 114 H -0.13 0.85 -0.56 -0.55 8.37 7.99 1y77G1 LEU 114 HA -0.03 0.13 0.82 -0.75 4.35 4.52 1y77G1 LEU 114 HB2 -0.12 -0.14 0.05 -0.04 1.64 1.39 1y77G1 LEU 114 HB3 -0.19 0.05 0.10 -0.04 1.64 1.56 1y77G1 LEU 114 HG -0.07 -0.10 0.14 -0.04 1.64 1.57 1y77G1 LEU 114 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 1y77G1 LEU 114 HD23 -0.10 0.04 -0.11 -0.04 0.89 0.67 1y77G1 MET 115 H -0.09 0.38 -0.15 -0.55 8.47 8.06 1y77G1 MET 115 HA -0.06 -0.14 0.49 -0.75 4.52 4.06 1y77G1 MET 115 HB2 -0.03 0.24 0.11 -0.04 2.15 2.43 1y77G1 MET 115 HB3 -0.03 -0.11 0.11 -0.04 2.03 1.96 1y77G1 MET 115 HG2 -0.38 -0.14 -0.14 -0.04 2.63 1.93 1y77G1 MET 115 HG3 -0.26 0.18 0.04 -0.04 2.56 2.48 1y77G1 MET 115 HE3 -1.20 -0.04 -0.12 -0.04 2.10 0.70 1y77G1 PRO 116 HA 0.02 0.18 0.63 -0.51 4.44 4.76 1y77G1 PRO 116 HB2 0.03 -0.25 0.18 -0.04 2.28 2.20 1y77G1 PRO 116 HB3 0.02 0.14 0.12 -0.04 2.02 2.25 1y77G1 PRO 116 HG2 0.05 -0.03 -0.11 -0.04 2.03 1.90 1y77G1 PRO 116 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 1y77G1 PRO 116 HD2 0.04 0.08 0.11 -0.04 3.68 3.87 1y77G1 PRO 116 HD3 0.03 0.25 -0.01 -0.04 3.65 3.87 1y77G1 GLN 117 H 0.03 0.01 0.16 -0.55 8.47 8.12 1y77G1 GLN 117 HA 0.06 0.32 0.85 -0.75 4.36 4.83 1y77G1 GLN 117 HB2 0.03 -0.14 0.19 -0.04 2.15 2.19 1y77G1 GLN 117 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1y77G1 GLN 117 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 1y77G1 GLN 117 HG3 0.03 0.01 -0.17 -0.04 2.39 2.22 1y77G1 GLN 117 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1y77G1 GLN 117 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1y77G1 ASP 118 H 0.03 0.06 0.15 -0.55 8.40 8.09 1y77G1 ASP 118 HA 0.03 0.07 0.30 -0.75 4.63 4.28 1y77G1 ASP 118 HB2 0.02 -0.06 0.15 -0.04 2.71 2.79 1y77G1 ASP 118 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 1y77G1 LEU 119 H 0.06 -0.04 -1.36 -0.55 8.37 6.48 1y77G1 LEU 119 HA 0.09 0.22 0.84 -0.75 4.35 4.74 1y77G1 LEU 119 HB2 0.09 -0.16 -0.11 -0.04 1.64 1.42 1y77G1 LEU 119 HB3 0.11 0.06 -0.08 -0.04 1.64 1.68 1y77G1 LEU 119 HG 0.32 0.07 -0.21 -0.04 1.64 1.78 1y77G1 LEU 119 HD13 0.18 0.07 -0.32 -0.04 0.93 0.82 1y77G1 LEU 119 HD23 0.14 -0.03 -0.10 -0.04 0.89 0.86 1y77G1 THR 120 H 0.07 0.46 0.26 -0.55 8.28 8.52 1y77G1 THR 120 HA 0.07 0.23 0.84 -0.75 4.39 4.77 1y77G1 THR 120 HB -0.00 -0.08 0.13 -0.04 4.32 4.33 1y77G1 THR 120 HG23 0.02 0.04 -0.11 -0.04 1.22 1.13 1y77G1 PHE 121 H -0.00 0.18 0.14 -0.55 8.34 8.11 1y77G1 PHE 121 HA -0.73 0.20 1.15 -0.75 4.62 4.49 1y77G1 PHE 121 HB2 -1.01 0.08 -0.05 -0.04 3.15 2.12 1y77G1 PHE 121 HB3 -0.28 -0.04 0.15 -0.04 3.06 2.86 1y77G1 PHE 121 HD2 -0.65 0.09 -0.03 -0.04 7.28 6.64 1y77G1 PHE 121 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.19 1y77G1 PHE 121 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.20 1y77G1 ASN 122 H -0.41 0.32 0.13 -0.55 8.53 8.01 1y77G1 ASN 122 HA -0.46 0.08 0.80 -0.75 4.76 4.43 1y77G1 ASN 122 HB2 -0.18 0.01 -0.04 -0.04 2.88 2.63 1y77G1 ASN 122 HB3 -0.19 0.02 0.02 -0.04 2.79 2.60 1y77G1 ASN 122 HD21 -0.13 0.04 -0.26 -0.04 7.03 6.63 1y77G1 ASN 122 HD22 -0.25 -0.07 0.01 -0.04 7.74 7.39 1y77G1 ALA 123 H -0.57 0.18 0.22 -0.55 8.40 7.67 1y77G1 ALA 123 HA -0.44 0.15 0.62 -0.75 4.34 3.92 1y77G1 ALA 123 HB3 -0.14 0.01 0.11 -0.04 1.41 1.35 1y77G1 GLY 124 H -0.18 0.03 0.01 -0.55 8.43 7.75 1y77G1 GLY 124 HA2 -0.05 0.13 0.38 -0.51 4.01 3.95 1y77G1 GLY 124 HA3 -0.07 -0.02 0.33 -0.51 4.01 3.74 1y77G1 SER 125 H -0.10 0.23 -1.12 -0.55 8.46 6.92 1y77G1 SER 125 HA -0.04 0.12 0.63 -0.75 4.49 4.45 1y77G1 SER 125 HB2 -0.01 0.13 -0.11 -0.04 3.95 3.92 1y77G1 SER 125 HB3 -0.07 -0.10 -0.14 -0.04 3.93 3.58 1y77G1 ASN 126 H -0.00 0.20 -0.07 -0.55 8.53 8.11 1y77G1 ASN 126 HA 0.02 0.01 0.48 -0.75 4.76 4.51 1y77G1 ASN 126 HB2 0.00 -0.01 -0.23 -0.04 2.88 2.60 1y77G1 ASN 126 HB3 0.01 -0.01 0.05 -0.04 2.79 2.79 1y77G1 ASN 126 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 1y77G1 ASN 126 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.64 1y77G1 PRO 127 HA 0.03 0.12 0.36 -0.51 4.44 4.44 1y77G1 PRO 127 HB2 0.05 0.07 0.07 -0.04 2.28 2.43 1y77G1 PRO 127 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1y77G1 PRO 127 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 1y77G1 PRO 127 HG3 0.02 -0.01 0.10 -0.04 2.03 2.11 1y77G1 PRO 127 HD2 0.02 0.11 0.36 -0.04 3.68 4.12 1y77G1 PRO 127 HD3 0.02 0.08 0.22 -0.04 3.65 3.92 1y77G1 PRO 128 HA 0.06 0.06 0.35 -0.51 4.44 4.40 1y77G1 PRO 128 HB2 0.18 0.03 0.12 -0.04 2.28 2.57 1y77G1 PRO 128 HB3 0.23 0.03 0.15 -0.04 2.02 2.40 1y77G1 PRO 128 HG2 0.10 -0.01 0.17 -0.04 2.03 2.25 1y77G1 PRO 128 HG3 0.08 0.17 0.18 -0.04 2.03 2.42 1y77G1 PRO 128 HD2 0.07 0.06 0.22 -0.04 3.68 3.99 1y77G1 PRO 128 HD3 0.05 0.08 0.24 -0.04 3.65 3.98 1y77G1 SER 129 H 0.06 0.37 0.24 -0.55 8.46 8.58 1y77G1 SER 129 HA 0.30 0.16 0.75 -0.75 4.49 4.94 1y77G1 SER 129 HB2 0.12 0.03 0.05 -0.04 3.95 4.11 1y77G1 SER 129 HB3 0.08 0.10 -0.33 -0.04 3.93 3.74 1y77G1 TYR 130 H 0.29 0.62 0.28 -0.55 8.29 8.93 1y77G1 TYR 130 HA 0.17 0.04 1.02 -0.75 4.56 5.03 1y77G1 TYR 130 HB2 0.21 -0.03 0.11 -0.04 3.06 3.31 1y77G1 TYR 130 HB3 0.16 0.05 -0.01 -0.04 2.98 3.15 1y77G1 TYR 130 HD2 0.23 0.00 -0.39 -0.04 7.15 6.96 1y77G1 TYR 130 HE2 0.03 0.01 -0.24 -0.04 6.85 6.61 1y77G1 GLN 131 H 0.03 0.11 0.08 -0.55 8.47 8.14 1y77G1 GLN 131 HA 0.07 0.23 1.03 -0.75 4.36 4.94 1y77G1 GLN 131 HB2 -0.01 -0.09 0.02 -0.04 2.15 2.02 1y77G1 GLN 131 HB3 0.01 0.12 -0.03 -0.04 2.02 2.08 1y77G1 GLN 131 HG2 0.01 0.08 -0.01 -0.04 2.40 2.44 1y77G1 GLN 131 HG3 0.00 -0.09 -0.20 -0.04 2.39 2.06 1y77G1 GLN 131 HE21 -0.04 0.01 -0.09 -0.04 6.97 6.81 1y77G1 GLN 131 HE22 -0.04 -0.03 -0.12 -0.04 7.69 7.46 1y77G1 SER 132 H 0.04 0.42 0.22 -0.55 8.46 8.60 1y77G1 SER 132 HA 0.04 0.31 0.80 -0.75 4.49 4.88 1y77G1 SER 132 HB2 0.07 0.07 -0.20 -0.04 3.95 3.85 1y77G1 SER 132 HB3 0.04 0.00 0.06 -0.04 3.93 4.00 1y77G1 SER 133 H 0.02 0.13 0.14 -0.55 8.46 8.21 1y77G1 SER 133 HA 0.01 0.09 0.43 -0.75 4.49 4.26 1y77G1 SER 133 HB2 0.01 -0.14 0.19 -0.04 3.95 3.97 1y77G1 SER 133 HB3 0.01 0.05 0.08 -0.04 3.93 4.02 1y77G1 GLU 134 H 0.01 -0.09 -0.01 -0.55 8.60 7.97 1y77G1 GLU 134 HA 0.01 0.30 0.91 -0.75 4.29 4.75 1y77G1 GLU 134 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1y77G1 GLU 134 HB3 0.01 0.00 -0.07 -0.04 1.99 1.88 1y77G1 GLU 134 HG2 0.01 -0.08 0.04 -0.04 2.34 2.26 1y77G1 GLU 134 HG3 0.01 0.03 -0.17 -0.04 2.34 2.17 1y77G1 ASP 135 H 0.02 -0.12 -0.01 -0.55 8.40 7.75 1y77G1 ASP 135 HA 0.02 0.17 0.62 -0.75 4.63 4.68 1y77G1 ASP 135 HB2 0.04 -0.05 0.02 -0.04 2.71 2.69 1y77G1 ASP 135 HB3 0.03 0.05 -0.07 -0.04 2.70 2.67 1y77G1 VAL 136 H 0.02 0.21 0.10 -0.55 8.24 8.02 1y77G1 VAL 136 HA 0.05 0.22 0.92 -0.75 4.13 4.57 1y77G1 VAL 136 HB 0.02 -0.02 0.11 -0.04 2.12 2.18 1y77G1 VAL 136 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.73 1y77G1 VAL 136 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 1y77G1 ILE 137 H 0.10 0.61 0.21 -0.55 8.25 8.62 1y77G1 ILE 137 HA -0.01 0.14 0.97 -0.75 4.18 4.52 1y77G1 ILE 137 HB 0.12 0.03 0.10 -0.04 1.89 2.10 1y77G1 ILE 137 HG12 -0.06 0.05 -0.15 -0.04 1.49 1.29 1y77G1 ILE 137 HG13 0.03 -0.11 -0.30 -0.04 1.21 0.79 1y77G1 ILE 137 HG23 -0.31 0.01 -0.23 -0.04 0.93 0.36 1y77G1 ILE 137 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 1y77G1 THR 138 H -0.02 0.19 0.12 -0.55 8.28 8.02 1y77G1 THR 138 HA 0.10 0.22 0.68 -0.75 4.39 4.64 1y77G1 THR 138 HB 0.03 -0.08 -0.10 -0.04 4.32 4.13 1y77G1 THR 138 HG23 0.06 -0.03 0.04 -0.04 1.22 1.25 1y77G1 ILE 139 H 0.05 0.21 0.06 -0.55 8.25 8.01 1y77G1 ILE 139 HA 0.03 0.13 0.17 -0.75 4.18 3.76 1y77G1 ILE 139 HB 0.02 -0.19 0.20 -0.04 1.89 1.88 1y77G1 ILE 139 HG12 0.05 0.09 0.10 -0.04 1.49 1.69 1y77G1 ILE 139 HG13 0.04 -0.01 0.11 -0.04 1.21 1.32 1y77G1 ILE 139 HG23 0.02 0.06 -0.02 -0.04 0.93 0.94 1y77G1 ILE 139 HD13 0.03 -0.00 0.08 -0.04 0.88 0.94 1y77G1 LYS 140 H 0.00 0.04 0.04 -0.55 8.42 7.95 1y77G1 LYS 140 HA -0.01 0.22 0.39 -0.75 4.32 4.16 1y77G1 LYS 140 HB2 -0.00 -0.04 0.04 -0.04 1.87 1.83 1y77G1 LYS 140 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1y77G1 LYS 140 HG2 0.01 -0.06 0.10 -0.04 1.46 1.46 1y77G1 LYS 140 HG3 0.00 -0.01 0.05 -0.04 1.46 1.47 1y77G1 LYS 140 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1y77G1 LYS 140 HD3 0.00 0.11 -0.01 -0.04 1.68 1.74 1y77G1 LYS 140 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1y77G1 LYS 140 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1y77G1 SER 141 H -0.03 0.10 -0.48 -0.55 8.46 7.50 1y77G1 SER 141 HA -0.03 -0.01 0.41 -0.75 4.49 4.11 1y77G1 SER 141 HB2 -0.06 0.04 0.04 -0.04 3.95 3.93 1y77G1 SER 141 HB3 -0.03 -0.00 0.14 -0.04 3.93 4.00 1y77G1 ARG 142 H -0.04 0.09 0.26 -0.55 8.46 8.22 1y77G1 ARG 142 HA -0.05 0.25 0.97 -0.75 4.34 4.76 1y77G1 ARG 142 HB2 -0.02 -0.06 0.20 -0.04 1.90 1.98 1y77G1 ARG 142 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 1y77G1 ARG 142 HG2 -0.02 0.07 0.02 -0.04 1.67 1.71 1y77G1 ARG 142 HG3 -0.02 -0.02 0.12 -0.04 1.67 1.71 1y77G1 ARG 142 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1y77G1 ARG 142 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1y77G1 ILE 143 H -0.05 0.48 0.34 -0.55 8.25 8.46 1y77G1 ILE 143 HA -0.04 0.22 0.95 -0.75 4.18 4.56 1y77G1 ILE 143 HB -0.08 -0.06 -0.13 -0.04 1.89 1.58 1y77G1 ILE 143 HG12 -0.17 -0.02 -0.34 -0.04 1.49 0.92 1y77G1 ILE 143 HG13 -0.20 0.06 -0.42 -0.04 1.21 0.60 1y77G1 ILE 143 HG23 0.01 0.00 -0.21 -0.04 0.93 0.69 1y77G1 ILE 143 HD13 -0.72 -0.01 -0.19 -0.04 0.88 -0.09 1y77G1 ARG 144 H 0.01 0.49 0.20 -0.55 8.46 8.61 1y77G1 ARG 144 HA 0.03 0.04 0.91 -0.75 4.34 4.57 1y77G1 ARG 144 HB2 0.02 -0.02 -0.09 -0.04 1.90 1.77 1y77G1 ARG 144 HB3 0.03 0.04 0.16 -0.04 1.80 2.00 1y77G1 ARG 144 HG2 0.05 -0.02 -0.28 -0.04 1.67 1.37 1y77G1 ARG 144 HG3 0.04 -0.03 -0.25 -0.04 1.67 1.38 1y77G1 ARG 144 HD2 0.05 0.17 0.02 -0.04 3.22 3.43 1y77G1 ARG 144 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.12 1y77G1 VAL 145 H 0.05 0.58 0.28 -0.55 8.24 8.61 1y77G1 VAL 145 HA 0.06 0.26 1.01 -0.75 4.13 4.70 1y77G1 VAL 145 HB 0.07 0.04 -0.07 -0.04 2.12 2.12 1y77G1 VAL 145 HG13 0.05 0.02 -0.33 -0.04 0.97 0.67 1y77G1 VAL 145 HG23 0.11 -0.01 -0.31 -0.04 0.95 0.69 1y77G1 LYS 146 H 0.04 0.47 0.23 -0.55 8.42 8.61 1y77G1 LYS 146 HA 0.05 0.24 0.93 -0.75 4.32 4.78 1y77G1 LYS 146 HB2 0.04 0.05 -0.01 -0.04 1.87 1.90 1y77G1 LYS 146 HB3 0.03 -0.05 0.22 -0.04 1.79 1.94 1y77G1 LYS 146 HG2 0.03 -0.04 -0.41 -0.04 1.46 1.01 1y77G1 LYS 146 HG3 0.03 0.08 -0.19 -0.04 1.46 1.34 1y77G1 LYS 146 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 1y77G1 LYS 146 HD3 0.02 -0.08 -0.05 -0.04 1.68 1.53 1y77G1 LYS 146 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.87 1y77G1 LYS 146 HE3 0.02 0.07 -0.07 -0.04 2.99 2.97 1y77G1 ILE 147 H 0.06 0.67 0.24 -0.55 8.25 8.67 1y77G1 ILE 147 HA 0.04 0.04 0.49 -0.75 4.18 4.00 1y77G1 ILE 147 HB 0.08 0.01 0.37 -0.04 1.89 2.30 1y77G1 ILE 147 HG12 0.07 -0.02 -0.15 -0.04 1.49 1.34 1y77G1 ILE 147 HG13 0.08 0.06 0.00 -0.04 1.21 1.31 1y77G1 ILE 147 HG23 0.05 -0.04 -0.29 -0.04 0.93 0.61 1y77G1 ILE 147 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.84 1y77G1 GLU 148 H 0.02 0.43 0.60 -0.55 8.60 9.10 1y77G1 GLU 148 HA 0.02 0.07 0.62 -0.75 4.29 4.25 1y77G1 GLU 148 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1y77G1 GLU 148 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1y77G1 GLU 148 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 1y77G1 GLU 148 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1y77G1 GLY 149 H 0.03 0.42 0.18 -0.55 8.43 8.51 1y77G1 GLY 149 HA2 0.03 0.09 0.58 -0.51 4.01 4.20 1y77G1 GLY 149 HA3 0.02 0.04 0.32 -0.51 4.01 3.87 1y77G1 CYS 150 H 0.01 0.18 0.14 -0.55 8.50 8.29 1y77G1 CYS 150 HA 0.02 0.24 1.09 -0.75 4.58 5.18 1y77G1 CYS 150 HB2 -0.03 -0.03 -0.02 -0.04 2.97 2.85 1y77G1 CYS 150 HB3 -0.05 0.05 -0.10 -0.04 2.97 2.82 1y77G1 ILE 151 H 0.03 0.57 0.18 -0.55 8.25 8.48 1y77G1 ILE 151 HA 0.01 0.12 0.89 -0.75 4.18 4.46 1y77G1 ILE 151 HB 0.10 -0.06 0.02 -0.04 1.89 1.91 1y77G1 ILE 151 HG12 0.04 0.07 -0.23 -0.04 1.49 1.32 1y77G1 ILE 151 HG13 0.04 -0.21 -0.91 -0.04 1.21 0.10 1y77G1 ILE 151 HG23 0.04 0.04 -0.09 -0.04 0.93 0.88 1y77G1 ILE 151 HD13 0.07 -0.02 -0.17 -0.04 0.88 0.73 1y77G1 SER 152 H -0.00 0.12 0.12 -0.55 8.46 8.15 1y77G1 SER 152 HA -0.02 0.17 0.66 -0.75 4.49 4.55 1y77G1 SER 152 HB2 -0.03 0.04 0.02 -0.04 3.95 3.93 1y77G1 SER 152 HB3 -0.04 0.00 0.09 -0.04 3.93 3.95 1y77G1 GLN 153 H -0.01 0.55 0.13 -0.55 8.47 8.59 1y77G1 GLN 153 HA 0.02 0.03 0.59 -0.75 4.36 4.24 1y77G1 GLN 153 HB2 0.09 0.13 -0.27 -0.04 2.15 2.05 1y77G1 GLN 153 HB3 0.13 -0.03 -0.15 -0.04 2.02 1.94 1y77G1 GLN 153 HG2 0.06 -0.03 -0.33 -0.04 2.40 2.06 1y77G1 GLN 153 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 1y77G1 GLN 153 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1y77G1 GLN 153 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 1y77G1 VAL 154 H 0.00 0.12 0.09 -0.55 8.24 7.90 1y77G1 VAL 154 HA -0.01 0.03 0.39 -0.75 4.13 3.79 1y77G1 VAL 154 HB 0.01 -0.10 0.03 -0.04 2.12 2.02 1y77G1 VAL 154 HG13 -0.01 0.04 0.01 -0.04 0.97 0.97 1y77G1 VAL 154 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 1y77G1 SER 155 H -0.02 0.07 0.15 -0.55 8.46 8.12 1y77G1 SER 155 HA -0.11 0.19 0.88 -0.75 4.49 4.70 1y77G1 SER 155 HB2 -0.07 0.11 0.24 -0.04 3.95 4.19 1y77G1 SER 155 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.87 1y77G1 SER 156 H -0.09 0.53 -0.00 -0.55 8.46 8.35 1y77G1 SER 156 HA -0.14 0.14 0.43 -0.75 4.49 4.16 1y77G1 SER 156 HB2 -0.20 -0.14 0.10 -0.04 3.95 3.67 1y77G1 SER 156 HB3 0.00 0.19 0.05 -0.04 3.93 4.13 1y77G1 ILE 157 H -0.10 0.24 0.08 -0.55 8.25 7.92 1y77G1 ILE 157 HA -0.09 0.14 0.74 -0.75 4.18 4.21 1y77G1 ILE 157 HB 0.12 -0.02 0.06 -0.04 1.89 2.01 1y77G1 ILE 157 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.43 1y77G1 ILE 157 HG13 0.09 -0.05 -0.73 -0.04 1.21 0.47 1y77G1 ILE 157 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.63 1y77G1 ILE 157 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 1y77G1 HIS 158 H -0.03 0.34 0.22 -0.55 8.41 8.39 1y77G1 HIS 158 HA 0.06 0.29 0.94 -0.75 4.63 5.16 1y77G1 HIS 158 HB2 0.05 -0.03 0.02 -0.04 3.26 3.26 1y77G1 HIS 158 HB3 0.07 0.04 0.21 -0.04 3.20 3.47 1y77G1 HIS 158 HD2 0.03 0.05 -0.08 -0.04 6.97 6.92 1y77G1 HIS 158 HE1 0.04 0.03 -0.06 -0.04 7.75 7.71 1y77G1 ALA 159 H 0.19 0.28 0.32 -0.55 8.40 8.64 1y77G1 ALA 159 HA 0.09 0.03 0.54 -0.75 4.34 4.24 1y77G1 ALA 159 HB3 0.05 0.09 -0.04 -0.04 1.41 1.46 1y77G1 ILE 160 H 0.05 0.36 0.30 -0.55 8.25 8.41 1y77G1 ILE 160 HA 0.01 0.47 1.09 -0.75 4.18 4.99 1y77G1 ILE 160 HB -0.00 -0.06 0.13 -0.04 1.89 1.92 1y77G1 ILE 160 HG12 0.10 0.03 -0.09 -0.04 1.49 1.49 1y77G1 ILE 160 HG13 0.06 -0.04 0.01 -0.04 1.21 1.21 1y77G1 ILE 160 HG23 -0.13 0.03 0.08 -0.04 0.93 0.87 1y77G1 ILE 160 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.84 1y77G1 GLY 161 H -0.08 0.56 0.33 -0.55 8.43 8.70 1y77G1 GLY 161 HA2 0.00 0.02 1.02 -0.51 4.01 4.53 1y77G1 GLY 161 HA3 0.01 0.00 0.11 -0.51 4.01 3.62 1y77G1 SER 162 H -0.00 0.52 0.36 -0.55 8.46 8.79 1y77G1 SER 162 HA -0.07 0.24 0.99 -0.75 4.49 4.89 1y77G1 SER 162 HB2 -0.02 0.02 0.21 -0.04 3.95 4.12 1y77G1 SER 162 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 1y77G1 ILE 163 H -0.02 0.41 0.17 -0.55 8.25 8.26 1y77G1 ILE 163 HA 0.04 0.18 0.78 -0.75 4.18 4.42 1y77G1 ILE 163 HB 0.06 0.00 0.09 -0.04 1.89 2.00 1y77G1 ILE 163 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 1y77G1 ILE 163 HG13 0.02 0.02 -0.07 -0.04 1.21 1.14 1y77G1 ILE 163 HG23 0.12 0.03 -0.19 -0.04 0.93 0.85 1y77G1 ILE 163 HD13 0.23 -0.00 -0.08 -0.04 0.88 0.98 1y77G1 LYS 164 H 0.00 0.07 0.01 -0.55 8.42 7.95 1y77G1 LYS 164 HA 0.01 0.15 0.65 -0.75 4.32 4.37 1y77G1 LYS 164 HB2 -0.01 0.27 -0.04 -0.04 1.87 2.05 1y77G1 LYS 164 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 1y77G1 LYS 164 HG2 0.00 -0.08 0.12 -0.04 1.46 1.46 1y77G1 LYS 164 HG3 0.01 0.05 -0.14 -0.04 1.46 1.33 1y77G1 LYS 164 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1y77G1 LYS 164 HD3 0.00 0.16 -0.04 -0.04 1.68 1.76 1y77G1 LYS 164 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1y77G1 LYS 164 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 1y77G1 GLU 165 H 0.02 -0.01 -0.26 -0.55 8.60 7.81 1y77G1 GLU 165 HA 0.02 0.15 0.72 -0.75 4.29 4.42 1y77G1 GLU 165 HB2 0.04 0.08 -0.03 -0.04 2.09 2.14 1y77G1 GLU 165 HB3 0.05 -0.10 0.15 -0.04 1.99 2.04 1y77G1 GLU 165 HG2 0.02 -0.10 -0.09 -0.04 2.34 2.13 1y77G1 GLU 165 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 1y77G1 ASP 166 H 0.05 0.08 0.10 -0.55 8.40 8.09 1y77G1 ASP 166 HA -0.08 0.21 0.71 -0.75 4.63 4.72 1y77G1 ASP 166 HB2 0.10 0.01 0.06 -0.04 2.71 2.84 1y77G1 ASP 166 HB3 -0.43 -0.04 0.11 -0.04 2.70 2.31 1y77G1 TYR 167 H -0.42 0.13 0.13 -0.55 8.29 7.58 1y77G1 TYR 167 HA 0.01 0.01 0.27 -0.75 4.56 4.10 1y77G1 TYR 167 HB2 0.01 0.14 -0.11 -0.04 3.06 3.05 1y77G1 TYR 167 HB3 0.00 0.01 0.13 -0.04 2.98 3.08 1y77G1 TYR 167 HD2 0.00 0.02 -0.16 -0.04 7.15 6.97 1y77G1 TYR 167 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1y77G1 LEU 168 H 0.02 0.07 -0.82 -0.55 8.37 7.10 1y77G1 LEU 168 HA 0.06 0.18 0.81 -0.75 4.35 4.64 1y77G1 LEU 168 HB2 0.04 0.07 -0.29 -0.04 1.64 1.42 1y77G1 LEU 168 HB3 0.04 -0.02 -0.00 -0.04 1.64 1.62 1y77G1 LEU 168 HG 0.07 0.11 -0.26 -0.04 1.64 1.52 1y77G1 LEU 168 HD13 0.04 -0.06 0.00 -0.04 0.93 0.87 1y77G1 LEU 168 HD23 0.06 0.12 -0.16 -0.04 0.89 0.86 1y77G1 GLY 169 H 0.04 0.37 0.28 -0.55 8.43 8.57 1y77G1 GLY 169 HA2 0.04 0.00 0.31 -0.51 4.01 3.85 1y77G1 GLY 169 HA3 0.02 0.10 0.71 -0.51 4.01 4.34 1y77G1 ALA 170 H 0.01 0.04 0.09 -0.55 8.40 7.99 1y77G1 ALA 170 HA -0.02 0.23 0.68 -0.75 4.34 4.47 1y77G1 ALA 170 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1y77G1 ILE 171 H -0.01 0.41 0.13 -0.55 8.25 8.23 1y77G1 ILE 171 HA 0.01 0.22 0.58 -0.75 4.18 4.24 1y77G1 ILE 171 HB -0.00 -0.02 0.00 -0.04 1.89 1.83 1y77G1 ILE 171 HG12 0.01 0.13 -0.56 -0.04 1.49 1.03 1y77G1 ILE 171 HG13 -0.01 0.13 -0.28 -0.04 1.21 1.01 1y77G1 ILE 171 HG23 0.01 0.02 -0.03 -0.04 0.93 0.88 1y77G1 ILE 171 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.59